Materials Data on U2Ga2O5 by Materials Project

doi:10.17188/1313655

Title: Materials Data on U2Ga2O5 by Materials Project

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Abstract

U2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.59 Å. In the second U3+ site, U3+ is bonded to twelve O2- atoms to form UO12 cuboctahedra that share corners with four equivalent UO12 cuboctahedra, faces with four equivalent UO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.69 Å) and four longer (2.85 Å) U–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent UO12 cuboctahedra. There are one shorter (1.98 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four U3+ and two equivalent Ga2+ atoms to form a mixture of distorted corner, edge, and face-sharing OU4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent U3+ and two equivalent Ga2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-971864

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; U2Ga2O5; Ga-O-U

OSTI Identifier:: 1313655

DOI:: https://doi.org/10.17188/1313655

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                    The Materials Project. Materials Data on U2Ga2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313655.

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                    The Materials Project. Materials Data on U2Ga2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313655

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                    The Materials Project. 2020.  
"Materials Data on U2Ga2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313655.  https://www.osti.gov/servlets/purl/1313655. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1313655,

  title        = {Materials Data on U2Ga2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.59 Å. In the second U3+ site, U3+ is bonded to twelve O2- atoms to form UO12 cuboctahedra that share corners with four equivalent UO12 cuboctahedra, faces with four equivalent UO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.69 Å) and four longer (2.85 Å) U–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent UO12 cuboctahedra. There are one shorter (1.98 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four U3+ and two equivalent Ga2+ atoms to form a mixture of distorted corner, edge, and face-sharing OU4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent U3+ and two equivalent Ga2+ atoms.},

  doi          = {10.17188/1313655},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313655

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